Information card for entry 2213098

Structure parameters

• Chemical name: (N-tert-Butylimido)chlorido[dimethyl(1H-pyrrol-2-ylmethyl)amine- κ^2^N,N']bis(pyridine-κN)titanium(IV) toluene solvate
• Formula: C28 H38 Cl N5 Ti
• Calculated formula: C28 H38 Cl N5 Ti
• SMILES: [Ti]1(Cl)(n2cccc2C[N]1(C)C)(=NC(C)(C)C)([n]1ccccc1)[n]1ccccc1.c1(ccccc1)C
• Title of publication: (<i>N</i>-<i>tert</i>-Butylimido)chlorido[dimethyl(1<i>H</i>-pyrrol-2-ylmethyl)amine-κ^2^<i>N</i>,<i>N</i>']bis(pyridine-κ<i>N</i>)titanium(IV) toluene solvate
• Authors of publication: Gong, Dao-Jun; Wei, Hua; Li, Ya-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1414 - m1414
• a: 10.5646 ± 0.0014 Å
• b: 15.605 ± 0.002 Å
• c: 17.432 ± 0.002 Å
• α: 90°
• β: 95.507 ± 0.004°
• γ: 90°
• Cell volume: 2860.6 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes